(4R)-1-cyclopropyl-5-[3-ethanimidoyl-4-(oxan-2-ylamino)phenyl]-4-methyl-1-phenylhexan-2-one

C29H38N2O2 — CID 134567197

IUPAC(4R)-1-cyclopropyl-5-[3-ethanimidoyl-4-(oxan-2-ylamino)phenyl]-4-methyl-1-phenylhexan-2-one
SMILES[H]/N=C(\C)c1cc(C(C)[C@H](C)CC(=O)C(c2ccccc2)C2CC2)ccc1NC1CCCCO1
InChIInChI=1S/C29H38N2O2/c1-19(17-27(32)29(23-12-13-23)22-9-5-4-6-10-22)20(2)24-14-15-26(25(18-24)21(3)30)31-28-11-7-8-16-33-28/h4-6,9-10,14-15,18-20,23,28-31H,7-8,11-13,16-17H2,1-3H3/b30-21+/t19-,20?,28?,29?/m1/s1
InChIKeyLBLKBCYZIRBRHO-CKVYWTBJSA-N
MW446.64 g/mol
LogP6.91
Rot. Bonds10

About (4R)-1-cyclopropyl-5-[3-ethanimidoyl-4-(oxan-2-ylamino)phenyl]-4-methyl-1-phenylhexan-2-one

(4R)-1-cyclopropyl-5-[3-ethanimidoyl-4-(oxan-2-ylamino)phenyl]-4-methyl-1-phenylhexan-2-one (PubChem CID 134567197) has the molecular formula C29H38N2O2 and a molecular weight of 446.64 g/mol. Its IUPAC name is (4R)-1-cyclopropyl-5-[3-ethanimidoyl-4-(oxan-2-ylamino)phenyl]-4-methyl-1-phenylhexan-2-one.

Molecular Properties

Compound Name(4R)-1-cyclopropyl-5-[3-ethanimidoyl-4-(oxan-2-ylamino)phenyl]-4-methyl-1-phenylhexan-2-one
PubChem CID134567197
Molecular FormulaC29H38N2O2
Molecular Weight446.64 g/mol
Exact Mass446.29
IUPAC Name(4R)-1-cyclopropyl-5-[3-ethanimidoyl-4-(oxan-2-ylamino)phenyl]-4-methyl-1-phenylhexan-2-one
SMILES[H]/N=C(\C)c1cc(C(C)[C@H](C)CC(=O)C(c2ccccc2)C2CC2)ccc1NC1CCCCO1
InChIInChI=1S/C29H38N2O2/c1-19(17-27(32)29(23-12-13-23)22-9-5-4-6-10-22)20(2)24-14-15-26(25(18-24)21(3)30)31-28-11-7-8-16-33-28/h4-6,9-10,14-15,18-20,23,28-31H,7-8,11-13,16-17H2,1-3H3/b30-21+/t19-,20?,28?,29?/m1/s1
InChIKeyLBLKBCYZIRBRHO-CKVYWTBJSA-N
XLogP6.91
TPSA62.18 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.64
LogP ≤ 56.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze (4R)-1-cyclopropyl-5-[3-ethanimidoyl-4-(oxan-2-ylamino)phenyl]-4-methyl-1-phenylhexan-2-one with MolForge

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Launch Full Analysis

Related Compounds

4-imino-3-methyl-4-[2-(oxan-2-ylamino)phenyl]but-2-enoic acid
CID 163561195
N-(4-amino-3-ethanimidoylphenyl)-2-cyclopropyl-2-phenylacetamide
CID 134567027
5-amino-2-(oxan-2-ylamino)benzenecarboximidoyl fluoride
CID 155792021
(1S)-1-[(2R)-oxolan-2-yl]-1-phenylpropan-2-one
CID 134925712
N-[2-(6-chloropyridine-3-carboximidoyl)-4-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]phenyl]oxan-2-amine
CID 167155914
2-(oxan-2-ylamino)-5-[(Z)-4,4,4-trifluoro-2-[4-(methylcarbamoyl)phenyl]-1-[6-[(2S)-pentan-2-yl]oxy-3-pyridinyl]but-1-enyl]benzenecarboximidoyl fluoride
CID 167036599
N-(oxan-2-yl)benzamide
CID 3717262
2-[5-iodo-2-(oxan-2-ylamino)phenyl]prop-2-enal
CID 118422611
1-cyclopropyl-3-[3-iodo-1-(oxan-2-yl)indazol-5-yl]-1-phenylpropan-2-one
CID 146856880
2-(oxan-2-ylamino)-5-[(Z)-4,4,4-trifluoro-2-phenyl-1-[6-[(3R)-piperidin-3-yl]oxy-3-pyridinyl]but-1-enyl]benzenecarboximidoyl fluoride
CID 155430567
4-fluoro-3-[(4-propan-2-ylcycloheptyl)amino]benzoic acid
CID 65086823
methyl 2-cyclopropyl-2-phenylacetate
CID 82075532

Frequently Asked Questions

What is the IUPAC name of (4R)-1-cyclopropyl-5-[3-ethanimidoyl-4-(oxan-2-ylamino)phenyl]-4-methyl-1-phenylhexan-2-one?
The IUPAC name of (4R)-1-cyclopropyl-5-[3-ethanimidoyl-4-(oxan-2-ylamino)phenyl]-4-methyl-1-phenylhexan-2-one (CID 134567197) is (4R)-1-cyclopropyl-5-[3-ethanimidoyl-4-(oxan-2-ylamino)phenyl]-4-methyl-1-phenylhexan-2-one.
What is the SMILES notation for (4R)-1-cyclopropyl-5-[3-ethanimidoyl-4-(oxan-2-ylamino)phenyl]-4-methyl-1-phenylhexan-2-one?
The canonical SMILES for (4R)-1-cyclopropyl-5-[3-ethanimidoyl-4-(oxan-2-ylamino)phenyl]-4-methyl-1-phenylhexan-2-one is [H]/N=C(\C)c1cc(C(C)[C@H](C)CC(=O)C(c2ccccc2)C2CC2)ccc1NC1CCCCO1.
What is the InChIKey of (4R)-1-cyclopropyl-5-[3-ethanimidoyl-4-(oxan-2-ylamino)phenyl]-4-methyl-1-phenylhexan-2-one?
The InChIKey is LBLKBCYZIRBRHO-CKVYWTBJSA-N. The full InChI is InChI=1S/C29H38N2O2/c1-19(17-27(32)29(23-12-13-23)22-9-5-4-6-10-22)20(2)24-14-15-26(25(18-24)21(3)30)31-28-11-7-8-16-33-28/h4-6,9-10,14-15,18-20,23,28-31H,7-8,11-13,16-17H2,1-3H3/b30-21+/t19-,20?,28?,29?/m1/s1.
What are the key properties of (4R)-1-cyclopropyl-5-[3-ethanimidoyl-4-(oxan-2-ylamino)phenyl]-4-methyl-1-phenylhexan-2-one?
(4R)-1-cyclopropyl-5-[3-ethanimidoyl-4-(oxan-2-ylamino)phenyl]-4-methyl-1-phenylhexan-2-one has a molecular weight of 446.64 g/mol, XLogP of 6.91, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-1-cyclopropyl-5-[3-ethanimidoyl-4-(oxan-2-ylamino)phenyl]-4-methyl-1-phenylhexan-2-one is sourced from PubChem (CID 134567197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).